REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jqo_1_l DATA FIRST_RESID 161 DATA SEQUENCE AADKKRITQK LKQTAFAGAK NYQYVXSEQP EXRSIQPVHV WDNYRFTRFE DATA SEQUENCE FPANAELPQV YXISASGKET LPNSHVVGEN RNIIEVETVA KEWRIRLGDK DATA SEQUENCE VVGVRNNNFA PGRGAVATGT ASPDVRRVQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.586 177.584 0.003 0.000 1.274 161 A CA 0.000 52.038 52.037 0.002 0.000 0.836 161 A CB 0.000 19.001 19.000 0.002 0.000 0.831 162 A N -0.015 122.807 122.820 0.003 0.000 1.968 162 A HA 0.091 4.411 4.320 0.000 0.000 0.217 162 A C 1.305 178.891 177.584 0.003 0.000 1.169 162 A CA 2.323 54.362 52.037 0.003 0.000 0.638 162 A CB -0.697 18.305 19.000 0.003 0.000 0.812 162 A HN 1.042 nan 8.150 nan 0.000 0.446 163 D N -0.332 120.070 120.400 0.003 0.000 2.234 163 D HA -0.084 4.557 4.640 0.000 0.000 0.205 163 D C 1.637 177.939 176.300 0.003 0.000 0.962 163 D CA 1.258 55.260 54.000 0.003 0.000 0.855 163 D CB -0.260 40.542 40.800 0.003 0.000 0.951 163 D HN 0.294 nan 8.370 nan 0.000 0.500 164 K N 0.574 120.976 120.400 0.003 0.000 2.062 164 K HA 0.036 4.357 4.320 0.000 0.000 0.205 164 K C 1.974 178.576 176.600 0.003 0.000 1.051 164 K CA 0.934 57.222 56.287 0.003 0.000 0.941 164 K CB -0.056 32.446 32.500 0.003 0.000 0.719 164 K HN -0.002 nan 8.250 nan 0.000 0.440 165 K N 0.043 120.445 120.400 0.003 0.000 2.152 165 K HA -0.142 4.178 4.320 0.000 0.000 0.206 165 K C 2.123 178.725 176.600 0.003 0.000 1.048 165 K CA 1.387 57.675 56.287 0.003 0.000 0.933 165 K CB 0.002 32.503 32.500 0.003 0.000 0.721 165 K HN 0.014 nan 8.250 nan 0.000 0.447 166 R N 0.572 121.074 120.500 0.004 0.000 2.093 166 R HA -0.001 4.339 4.340 0.000 0.000 0.224 166 R C 2.289 178.592 176.300 0.005 0.000 1.101 166 R CA 1.040 57.142 56.100 0.004 0.000 0.979 166 R CB -0.160 30.143 30.300 0.004 0.000 0.877 166 R HN 0.296 nan 8.270 nan 0.000 0.441 167 I N 0.388 120.961 120.570 0.005 0.000 2.202 167 I HA -0.214 3.956 4.170 0.000 0.000 0.242 167 I C 1.220 177.340 176.117 0.006 0.000 1.091 167 I CA 1.773 63.076 61.300 0.006 0.000 1.368 167 I CB -0.363 37.640 38.000 0.005 0.000 1.058 167 I HN 0.192 nan 8.210 nan 0.000 0.410 168 T N 1.317 115.874 114.554 0.005 0.000 2.746 168 T HA -0.197 4.153 4.350 0.000 0.000 0.267 168 T C 1.909 176.612 174.700 0.005 0.000 1.039 168 T CA 1.368 63.470 62.100 0.005 0.000 1.142 168 T CB -0.220 68.650 68.868 0.004 0.000 0.866 168 T HN 0.427 nan 8.240 nan 0.000 0.444 169 Q N 0.859 120.662 119.800 0.005 0.000 2.096 169 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 169 Q C 2.373 178.377 176.000 0.007 0.000 0.982 169 Q CA 1.487 57.292 55.803 0.004 0.000 0.850 169 Q CB -0.192 28.548 28.738 0.003 0.000 0.901 169 Q HN 0.523 nan 8.270 nan 0.000 0.422 170 K N 0.380 120.785 120.400 0.009 0.000 2.025 170 K HA -0.068 4.253 4.320 0.000 0.000 0.207 170 K C 2.260 178.869 176.600 0.015 0.000 1.049 170 K CA 0.595 56.889 56.287 0.012 0.000 0.933 170 K CB -0.225 32.283 32.500 0.012 0.000 0.714 170 K HN 0.119 nan 8.250 nan 0.000 0.438 171 L N 1.529 122.759 121.223 0.012 0.000 2.013 171 L HA -0.301 4.039 4.340 0.000 0.000 0.212 171 L C 2.578 179.457 176.870 0.014 0.000 1.073 171 L CA 1.626 56.474 54.840 0.012 0.000 0.753 171 L CB -0.198 41.866 42.059 0.008 0.000 0.890 171 L HN 0.165 nan 8.230 nan 0.000 0.432 172 K N -0.498 119.909 120.400 0.011 0.000 2.001 172 K HA -0.271 4.050 4.320 0.000 0.000 0.208 172 K C 2.085 178.697 176.600 0.021 0.000 1.048 172 K CA 1.595 57.889 56.287 0.011 0.000 0.932 172 K CB -0.124 32.381 32.500 0.008 0.000 0.715 172 K HN 0.208 nan 8.250 nan 0.000 0.437 173 Q N 0.036 119.848 119.800 0.019 0.000 2.458 173 Q HA -0.103 4.237 4.340 0.000 0.000 0.215 173 Q C -0.403 175.626 176.000 0.047 0.000 0.989 173 Q CA 1.469 57.288 55.803 0.027 0.000 0.895 173 Q CB 0.070 28.820 28.738 0.019 0.000 0.934 173 Q HN 0.225 nan 8.270 nan 0.000 0.475 174 T N -0.115 114.466 114.554 0.043 0.000 3.375 174 T HA 0.659 5.009 4.350 0.000 0.000 0.363 174 T C -0.872 173.857 174.700 0.048 0.000 1.837 174 T CA -0.039 62.096 62.100 0.058 0.000 1.445 174 T CB 1.006 69.906 68.868 0.054 0.000 1.089 174 T HN 0.115 nan 8.240 nan 0.000 0.722 175 A N 1.915 124.769 122.820 0.056 0.000 2.530 175 A HA 0.631 4.951 4.320 0.000 0.000 0.279 175 A C -0.708 176.934 177.584 0.097 0.000 1.109 175 A CA -0.648 51.416 52.037 0.045 0.000 0.763 175 A CB 0.571 19.560 19.000 -0.019 0.000 1.257 175 A HN 0.579 nan 8.150 nan 0.000 0.424 176 F N 2.846 122.781 119.950 -0.026 0.000 2.850 176 F HA 0.592 5.119 4.527 0.001 0.000 0.306 176 F C 0.774 176.559 175.800 -0.025 0.000 1.162 176 F CA -0.691 57.284 58.000 -0.041 0.000 1.327 176 F CB -0.101 38.900 39.000 0.001 0.000 0.953 176 F HN 0.667 nan 8.300 nan 0.000 0.507 177 A N 0.815 123.586 122.820 -0.082 0.000 2.462 177 A HA 0.601 4.921 4.320 0.000 0.000 0.243 177 A C 0.779 178.257 177.584 -0.177 0.000 1.076 177 A CA 0.814 52.788 52.037 -0.105 0.000 0.773 177 A CB -0.572 18.397 19.000 -0.052 0.000 1.010 177 A HN 1.209 nan 8.150 nan 0.000 0.493 178 G N -0.711 108.006 108.800 -0.139 0.000 2.340 178 G HA2 0.539 4.499 3.960 0.000 0.000 0.527 178 G HA3 0.539 4.499 3.960 0.000 0.000 0.527 178 G C -0.119 174.741 174.900 -0.068 0.000 1.381 178 G CA -0.217 44.826 45.100 -0.095 0.000 1.001 178 G HN 2.208 nan 8.290 nan 0.000 0.626 179 A N 0.717 123.532 122.820 -0.007 0.000 2.591 179 A HA 0.428 4.749 4.320 0.000 0.000 0.244 179 A C 0.705 178.339 177.584 0.084 0.000 1.031 179 A CA 0.835 52.904 52.037 0.053 0.000 0.767 179 A CB 0.025 19.059 19.000 0.056 0.000 0.942 179 A HN 0.659 nan 8.150 nan 0.000 0.514 180 K N 1.465 121.861 120.400 -0.008 0.000 2.123 180 K HA 0.384 4.704 4.320 0.000 0.000 0.248 180 K C -0.442 175.959 176.600 -0.331 0.000 0.969 180 K CA -0.684 55.465 56.287 -0.229 0.000 0.882 180 K CB 1.409 33.732 32.500 -0.295 0.000 1.080 180 K HN 0.802 nan 8.250 nan 0.000 0.441 181 N N 0.723 119.113 118.700 -0.517 0.000 2.314 181 N HA 0.235 4.975 4.740 0.000 0.000 0.294 181 N C -1.116 174.209 175.510 -0.308 0.000 1.029 181 N CA -0.285 52.532 53.050 -0.387 0.000 0.845 181 N CB 0.675 38.891 38.487 -0.452 0.000 1.321 181 N HN 0.473 nan 8.380 nan 0.000 0.481 182 Y N 0.497 120.902 120.300 0.175 0.000 2.588 182 Y HA 0.304 4.854 4.550 0.000 0.000 0.247 182 Y C 0.222 176.254 175.900 0.220 0.000 1.157 182 Y CA -0.412 57.830 58.100 0.236 0.000 1.215 182 Y CB 0.656 39.170 38.460 0.090 0.000 1.245 182 Y HN 0.435 nan 8.280 nan 0.000 0.534 183 Q N 1.321 121.222 119.800 0.170 0.000 3.026 183 Q HA 0.148 4.488 4.340 0.000 0.000 0.258 183 Q C -1.406 174.518 176.000 -0.125 0.000 1.388 183 Q CA 0.013 55.842 55.803 0.042 0.000 1.000 183 Q CB -0.140 28.589 28.738 -0.015 0.000 1.634 183 Q HN 0.393 nan 8.270 nan 0.000 0.571 184 Y N -0.407 119.945 120.300 0.088 0.000 2.446 184 Y HA 0.446 4.997 4.550 0.001 0.000 0.345 184 Y C 0.316 176.255 175.900 0.065 0.000 0.984 184 Y CA -0.968 57.173 58.100 0.069 0.000 1.058 184 Y CB 1.496 39.974 38.460 0.030 0.000 1.220 184 Y HN 0.154 nan 8.280 nan 0.000 0.455 188 E N 1.142 121.372 120.200 0.051 0.000 2.235 188 E HA 0.446 4.796 4.350 0.000 0.000 0.252 188 E C -1.455 175.167 176.600 0.037 0.000 0.886 188 E CA -0.229 56.197 56.400 0.043 0.000 0.767 188 E CB 1.633 31.354 29.700 0.035 0.000 1.205 188 E HN 0.695 nan 8.360 nan 0.000 0.421 189 Q N 4.137 123.959 119.800 0.037 0.000 2.285 189 Q HA 0.331 4.671 4.340 0.000 0.000 0.269 189 Q C -1.874 174.143 176.000 0.029 0.000 1.030 189 Q CA -1.853 53.968 55.803 0.031 0.000 0.788 189 Q CB 2.385 31.143 28.738 0.032 0.000 1.266 189 Q HN 0.142 nan 8.270 nan 0.000 0.438 190 P HA -0.194 nan 4.420 nan 0.000 0.216 190 P C -0.426 176.886 177.300 0.021 0.000 1.150 190 P CA 1.183 64.295 63.100 0.020 0.000 0.837 190 P CB 0.332 32.042 31.700 0.016 0.000 0.786 194 S N 1.626 117.351 115.700 0.041 0.000 2.547 194 S HA -0.038 4.432 4.470 0.000 0.000 0.235 194 S C 1.652 176.280 174.600 0.046 0.000 0.980 194 S CA 1.109 59.330 58.200 0.036 0.000 0.941 194 S CB -0.433 62.778 63.200 0.018 0.000 0.763 194 S HN 0.529 nan 8.310 nan 0.000 0.532 195 I N -2.998 117.614 120.570 0.070 0.000 4.225 195 I HA 0.392 4.562 4.170 0.000 0.000 0.327 195 I C 0.008 176.263 176.117 0.231 0.000 1.422 195 I CA -0.776 60.582 61.300 0.096 0.000 1.150 195 I CB 0.013 38.035 38.000 0.037 0.000 1.192 195 I HN -0.027 nan 8.210 nan 0.000 0.440 196 Q N 3.789 123.702 119.800 0.189 0.000 2.392 196 Q HA 0.307 4.647 4.340 0.000 0.000 0.262 196 Q C -2.192 173.931 176.000 0.204 0.000 1.003 196 Q CA -1.443 54.468 55.803 0.181 0.000 0.888 196 Q CB 0.564 29.356 28.738 0.090 0.000 1.260 196 Q HN 0.218 nan 8.270 nan 0.000 0.435 197 P HA 0.062 nan 4.420 nan 0.000 0.284 197 P C -0.091 177.057 177.300 -0.254 0.000 1.258 197 P CA -0.264 62.627 63.100 -0.348 0.000 0.824 197 P CB 1.223 32.625 31.700 -0.496 0.000 1.038 198 V N 1.424 121.143 119.914 -0.324 0.000 2.407 198 V HA -0.044 4.076 4.120 0.000 0.000 0.245 198 V C 0.635 176.373 176.094 -0.594 0.000 1.041 198 V CA 1.575 63.633 62.300 -0.404 0.000 1.040 198 V CB -1.203 30.383 31.823 -0.395 0.000 0.671 198 V HN 0.636 nan 8.190 nan 0.000 0.455 199 H N -2.275 116.683 119.070 -0.187 0.000 2.768 199 H HA 0.719 5.275 4.556 0.000 0.000 0.371 199 H C -1.217 174.023 175.328 -0.148 0.000 1.151 199 H CA -0.663 55.299 56.048 -0.144 0.000 1.165 199 H CB 2.358 31.981 29.762 -0.231 0.000 1.722 199 H HN -0.044 nan 8.280 nan 0.000 0.543 200 V N 2.363 122.251 119.914 -0.043 0.000 2.623 200 V HA 0.418 4.538 4.120 0.000 0.000 0.304 200 V C -1.257 174.683 176.094 -0.257 0.000 1.054 200 V CA -0.801 61.200 62.300 -0.499 0.000 0.882 200 V CB 1.042 32.212 31.823 -1.089 0.000 1.002 200 V HN 0.927 nan 8.190 nan 0.000 0.424 201 W N 3.858 124.748 121.300 -0.683 0.000 2.989 201 W HA 0.802 5.463 4.660 0.001 0.000 0.344 201 W C -1.758 174.669 176.519 -0.153 0.000 1.233 201 W CA -0.711 56.453 57.345 -0.302 0.000 1.187 201 W CB 1.296 30.728 29.460 -0.047 0.000 1.443 201 W HN 0.677 nan 8.180 nan 0.000 0.573 202 D N -0.868 119.528 120.400 -0.006 0.000 2.610 202 D HA 0.318 4.958 4.640 0.000 0.000 0.271 202 D C -0.600 175.525 176.300 -0.291 0.000 1.174 202 D CA -0.759 53.198 54.000 -0.071 0.000 0.949 202 D CB 1.535 42.340 40.800 0.007 0.000 1.430 202 D HN 0.334 nan 8.370 nan 0.000 0.467 203 N N -1.292 117.211 118.700 -0.328 0.000 2.280 203 N HA 0.066 4.806 4.740 0.000 0.000 0.192 203 N C -0.418 175.046 175.510 -0.076 0.000 1.109 203 N CA -0.238 52.561 53.050 -0.417 0.000 0.855 203 N CB -0.454 37.833 38.487 -0.333 0.000 0.974 203 N HN 0.554 nan 8.380 nan 0.000 0.482 204 Y N -1.512 118.773 120.300 -0.025 0.000 4.851 204 Y HA -0.381 4.169 4.550 0.000 0.000 0.235 204 Y C 1.569 177.508 175.900 0.066 0.000 0.998 204 Y CA 1.157 59.273 58.100 0.026 0.000 1.980 204 Y CB -1.250 37.191 38.460 -0.033 0.000 1.561 204 Y HN 0.148 nan 8.280 nan 0.000 0.585 205 R N -1.730 118.875 120.500 0.174 0.000 2.493 205 R HA 0.361 4.702 4.340 0.000 0.000 0.177 205 R C 0.066 176.684 176.300 0.529 0.000 0.861 205 R CA 0.148 56.376 56.100 0.212 0.000 1.083 205 R CB 0.584 30.854 30.300 -0.049 0.000 1.328 205 R HN 0.105 nan 8.270 nan 0.000 0.615 206 F N 0.707 120.756 119.950 0.164 0.000 2.556 206 F HA 0.448 4.975 4.527 0.000 0.000 0.327 206 F C -0.200 175.671 175.800 0.117 0.000 1.059 206 F CA -1.100 56.995 58.000 0.160 0.000 0.953 206 F CB 2.538 41.653 39.000 0.192 0.000 1.227 206 F HN -0.189 nan 8.300 nan 0.000 0.478 207 T N 2.060 116.675 114.554 0.101 0.000 2.841 207 T HA 0.391 4.742 4.350 0.000 0.000 0.285 207 T C -0.489 173.924 174.700 -0.479 0.000 0.991 207 T CA -0.763 61.219 62.100 -0.198 0.000 0.966 207 T CB 1.477 70.169 68.868 -0.292 0.000 0.962 207 T HN 0.412 nan 8.240 nan 0.000 0.438 208 R N 1.732 121.738 120.500 -0.823 0.000 2.407 208 R HA 0.525 4.866 4.340 0.000 0.000 0.303 208 R C -1.137 174.655 176.300 -0.846 0.000 0.981 208 R CA -0.589 54.949 56.100 -0.937 0.000 0.905 208 R CB 0.978 30.264 30.300 -1.691 0.000 1.099 208 R HN 0.456 nan 8.270 nan 0.000 0.459 209 F N 1.434 121.077 119.950 -0.511 0.000 2.375 209 F HA 0.239 4.766 4.527 0.000 0.000 0.361 209 F C 0.430 175.973 175.800 -0.428 0.000 1.117 209 F CA -0.598 57.131 58.000 -0.452 0.000 1.037 209 F CB 1.486 40.288 39.000 -0.330 0.000 1.192 209 F HN 0.394 nan 8.300 nan 0.000 0.452 210 E N 3.984 124.006 120.200 -0.296 0.000 2.175 210 E HA 0.537 4.887 4.350 0.000 0.000 0.278 210 E C -1.474 174.805 176.600 -0.534 0.000 0.969 210 E CA -0.396 55.900 56.400 -0.172 0.000 0.796 210 E CB 1.004 30.822 29.700 0.197 0.000 1.104 210 E HN 0.390 nan 8.360 nan 0.000 0.395 211 F N 3.371 123.357 119.950 0.059 0.000 2.575 211 F HA 0.452 4.979 4.527 0.000 0.000 0.330 211 F C -1.965 173.843 175.800 0.013 0.000 1.056 211 F CA -2.456 55.558 58.000 0.024 0.000 0.964 211 F CB 1.080 40.089 39.000 0.015 0.000 1.258 211 F HN 0.380 nan 8.300 nan 0.000 0.484 212 P HA 0.011 nan 4.420 nan 0.000 0.266 212 P C 0.113 177.474 177.300 0.102 0.000 1.193 212 P CA 0.406 63.565 63.100 0.097 0.000 0.770 212 P CB 0.606 32.350 31.700 0.074 0.000 0.836 213 A N 3.633 126.495 122.820 0.069 0.000 1.915 213 A HA -0.265 4.056 4.320 0.000 0.000 0.220 213 A C 1.558 179.171 177.584 0.049 0.000 1.198 213 A CA 2.050 54.122 52.037 0.059 0.000 0.647 213 A CB -0.948 18.077 19.000 0.042 0.000 0.825 213 A HN 0.602 nan 8.150 nan 0.000 0.456 214 N N -0.637 118.086 118.700 0.039 0.000 2.214 214 N HA 0.338 5.079 4.740 0.000 0.000 0.214 214 N C 0.159 175.680 175.510 0.019 0.000 1.132 214 N CA 0.656 53.720 53.050 0.024 0.000 0.856 214 N CB 0.253 38.750 38.487 0.017 0.000 1.020 214 N HN 0.502 nan 8.380 nan 0.000 0.509 215 A N 0.891 123.731 122.820 0.033 0.000 2.386 215 A HA 0.177 4.497 4.320 0.000 0.000 0.248 215 A C 0.384 177.952 177.584 -0.026 0.000 1.082 215 A CA -0.293 51.754 52.037 0.017 0.000 0.789 215 A CB 0.499 19.534 19.000 0.058 0.000 1.025 215 A HN 0.210 nan 8.150 nan 0.000 0.490 216 E N 0.740 120.908 120.200 -0.054 0.000 2.414 216 E HA 0.091 4.441 4.350 0.000 0.000 0.263 216 E C -0.700 175.785 176.600 -0.191 0.000 1.000 216 E CA -0.008 56.336 56.400 -0.094 0.000 0.914 216 E CB 0.503 30.155 29.700 -0.080 0.000 0.948 216 E HN 0.476 nan 8.360 nan 0.000 0.444 217 L N 5.965 127.060 121.223 -0.213 0.000 2.369 217 L HA 0.181 4.521 4.340 0.000 0.000 0.279 217 L C -1.505 175.143 176.870 -0.371 0.000 1.108 217 L CA -1.519 53.105 54.840 -0.361 0.000 0.852 217 L CB 0.210 42.125 42.059 -0.240 0.000 1.169 217 L HN 0.395 nan 8.230 nan 0.000 0.452 218 P HA 0.181 nan 4.420 nan 0.000 0.293 218 P C -1.183 175.936 177.300 -0.301 0.000 1.304 218 P CA -0.602 62.289 63.100 -0.348 0.000 0.767 218 P CB 1.029 32.519 31.700 -0.350 0.000 1.247 219 Q N -0.405 119.295 119.800 -0.167 0.000 2.301 219 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 219 Q C -1.228 174.627 176.000 -0.243 0.000 1.035 219 Q CA -0.901 54.791 55.803 -0.185 0.000 0.856 219 Q CB 1.426 30.139 28.738 -0.041 0.000 1.337 219 Q HN 0.334 nan 8.270 nan 0.000 0.450 220 V N 2.374 121.991 119.914 -0.494 0.000 2.680 220 V HA 0.719 4.840 4.120 0.000 0.000 0.309 220 V C -1.637 174.045 176.094 -0.687 0.000 1.052 220 V CA -0.312 61.696 62.300 -0.486 0.000 0.908 220 V CB 1.186 32.571 31.823 -0.729 0.000 1.001 220 V HN 0.828 nan 8.190 nan 0.000 0.431 224 S N 3.554 119.139 115.700 -0.192 0.000 2.600 224 S HA 0.539 5.009 4.470 0.000 0.000 0.265 224 S C 1.624 176.159 174.600 -0.109 0.000 1.325 224 S CA 0.609 58.720 58.200 -0.147 0.000 1.002 224 S CB 1.491 64.639 63.200 -0.085 0.000 0.921 224 S HN 0.801 nan 8.310 nan 0.000 0.554 225 A N 2.240 125.024 122.820 -0.060 0.000 2.042 225 A HA -0.114 4.206 4.320 0.000 0.000 0.222 225 A C 2.359 179.935 177.584 -0.014 0.000 1.167 225 A CA 2.404 54.434 52.037 -0.011 0.000 0.649 225 A CB -1.471 17.549 19.000 0.034 0.000 0.809 225 A HN 1.361 nan 8.150 nan 0.000 0.457 226 S N -2.227 113.459 115.700 -0.023 0.000 2.515 226 S HA 0.319 4.789 4.470 0.000 0.000 0.231 226 S C 1.591 176.176 174.600 -0.025 0.000 0.987 226 S CA 1.174 59.363 58.200 -0.018 0.000 0.936 226 S CB -0.341 62.848 63.200 -0.018 0.000 0.766 226 S HN 1.978 nan 8.310 nan 0.000 0.528 227 G N 0.899 109.675 108.800 -0.040 0.000 2.217 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 227 G C -0.016 174.855 174.900 -0.048 0.000 0.990 227 G CA 0.145 45.220 45.100 -0.042 0.000 0.627 227 G HN 0.598 nan 8.290 nan 0.000 0.522 228 K N 1.038 121.410 120.400 -0.047 0.000 2.144 228 K HA 0.440 4.760 4.320 0.000 0.000 0.270 228 K C 0.214 176.779 176.600 -0.058 0.000 1.005 228 K CA -0.599 55.660 56.287 -0.046 0.000 0.932 228 K CB 1.630 34.109 32.500 -0.035 0.000 1.021 228 K HN 0.361 nan 8.250 nan 0.000 0.462 229 E N 1.316 121.484 120.200 -0.052 0.000 2.384 229 E HA 0.019 4.369 4.350 0.000 0.000 0.266 229 E C -0.960 175.630 176.600 -0.017 0.000 1.012 229 E CA 0.421 56.795 56.400 -0.043 0.000 0.901 229 E CB 0.674 30.340 29.700 -0.056 0.000 0.967 229 E HN 0.367 nan 8.360 nan 0.000 0.435 230 T N 4.235 118.806 114.554 0.028 0.000 2.952 230 T HA 0.216 4.566 4.350 0.000 0.000 0.305 230 T C -1.110 173.686 174.700 0.159 0.000 1.064 230 T CA -0.743 61.389 62.100 0.054 0.000 1.008 230 T CB 0.937 69.795 68.868 -0.016 0.000 1.078 230 T HN 0.395 nan 8.240 nan 0.000 0.459 231 L N 6.816 128.150 121.223 0.186 0.000 2.385 231 L HA 0.456 4.796 4.340 0.000 0.000 0.281 231 L C -1.910 174.976 176.870 0.027 0.000 1.106 231 L CA -0.951 53.985 54.840 0.161 0.000 0.856 231 L CB -0.096 42.068 42.059 0.175 0.000 1.186 231 L HN 0.406 nan 8.230 nan 0.000 0.453 232 P HA 0.357 nan 4.420 nan 0.000 0.301 232 P C -1.250 176.020 177.300 -0.050 0.000 1.309 232 P CA -0.739 62.352 63.100 -0.016 0.000 0.782 232 P CB 0.984 32.708 31.700 0.040 0.000 1.282 233 N N -0.460 118.213 118.700 -0.046 0.000 2.443 233 N HA 0.455 5.195 4.740 0.000 0.000 0.295 233 N C -0.380 175.052 175.510 -0.130 0.000 1.076 233 N CA -0.126 52.883 53.050 -0.069 0.000 0.919 233 N CB 1.403 39.866 38.487 -0.039 0.000 1.176 233 N HN 0.540 nan 8.380 nan 0.000 0.487 234 S N -0.221 115.392 115.700 -0.145 0.000 2.567 234 S HA 0.463 4.933 4.470 0.000 0.000 0.270 234 S C -1.384 173.100 174.600 -0.193 0.000 1.152 234 S CA -1.000 57.043 58.200 -0.262 0.000 0.835 234 S CB 2.048 65.076 63.200 -0.286 0.000 1.115 234 S HN 0.656 nan 8.310 nan 0.000 0.459 235 H N -0.562 118.420 119.070 -0.147 0.000 2.865 235 H HA 0.800 5.356 4.556 0.001 0.000 0.372 235 H C -0.394 174.879 175.328 -0.090 0.000 1.173 235 H CA -0.976 55.013 56.048 -0.099 0.000 1.147 235 H CB 1.151 30.867 29.762 -0.077 0.000 1.805 235 H HN 0.875 nan 8.280 nan 0.000 0.553 236 V N 0.475 120.408 119.914 0.031 0.000 2.567 236 V HA 0.599 4.719 4.120 0.000 0.000 0.289 236 V C 0.605 176.743 176.094 0.073 0.000 1.049 236 V CA -0.560 61.741 62.300 0.002 0.000 0.969 236 V CB 0.682 32.505 31.823 0.001 0.000 0.995 236 V HN 0.739 nan 8.190 nan 0.000 0.471 237 V N 0.915 120.850 119.914 0.035 0.000 3.113 237 V HA 1.114 5.234 4.120 0.000 0.000 0.316 237 V C 0.344 176.461 176.094 0.038 0.000 1.125 237 V CA -0.262 62.069 62.300 0.051 0.000 1.026 237 V CB 0.949 32.794 31.823 0.038 0.000 1.080 237 V HN 2.683 nan 8.190 nan 0.000 0.444 238 G N 0.768 109.594 108.800 0.044 0.000 2.788 238 G HA2 -0.104 3.857 3.960 0.000 0.000 0.686 238 G HA3 -0.104 3.857 3.960 0.000 0.000 0.686 238 G C -0.083 174.842 174.900 0.042 0.000 1.147 238 G CA 0.118 45.247 45.100 0.049 0.000 0.755 238 G HN 1.087 nan 8.290 nan 0.000 0.634 239 E N 0.395 120.620 120.200 0.040 0.000 2.233 239 E HA -0.186 4.165 4.350 0.000 0.000 0.199 239 E C 1.747 178.366 176.600 0.032 0.000 1.004 239 E CA 1.470 57.890 56.400 0.033 0.000 0.819 239 E CB 0.031 29.750 29.700 0.033 0.000 0.738 239 E HN 0.430 nan 8.360 nan 0.000 0.478 240 N N -0.101 118.623 118.700 0.040 0.000 2.205 240 N HA 0.097 4.837 4.740 0.000 0.000 0.201 240 N C -0.383 175.151 175.510 0.040 0.000 1.128 240 N CA 0.067 53.141 53.050 0.039 0.000 0.867 240 N CB 0.633 39.147 38.487 0.046 0.000 0.996 240 N HN 0.005 nan 8.380 nan 0.000 0.503 241 R N 0.235 120.759 120.500 0.040 0.000 3.525 241 R HA -0.206 4.135 4.340 0.000 0.000 0.276 241 R C -0.039 176.290 176.300 0.049 0.000 1.116 241 R CA 1.093 57.214 56.100 0.034 0.000 0.745 241 R CB -2.419 27.892 30.300 0.018 0.000 1.185 241 R HN 0.616 nan 8.270 nan 0.000 0.454 242 N N -0.691 118.057 118.700 0.080 0.000 2.187 242 N HA 0.209 4.949 4.740 0.000 0.000 0.212 242 N C -0.028 175.611 175.510 0.216 0.000 1.152 242 N CA -0.452 52.683 53.050 0.141 0.000 0.872 242 N CB 0.783 39.352 38.487 0.137 0.000 1.025 242 N HN 0.171 nan 8.380 nan 0.000 0.514 243 I N 1.446 122.092 120.570 0.126 0.000 2.389 243 I HA 0.349 4.519 4.170 0.000 0.000 0.288 243 I C -0.646 175.478 176.117 0.011 0.000 0.999 243 I CA -0.888 60.459 61.300 0.079 0.000 1.129 243 I CB 2.060 40.065 38.000 0.009 0.000 1.288 243 I HN 0.046 nan 8.210 nan 0.000 0.444 244 I N 5.940 126.529 120.570 0.033 0.000 2.304 244 I HA 0.209 4.379 4.170 0.000 0.000 0.291 244 I C 0.194 176.172 176.117 -0.231 0.000 1.018 244 I CA -0.253 60.999 61.300 -0.081 0.000 1.260 244 I CB 1.133 39.117 38.000 -0.026 0.000 1.390 244 I HN 0.606 nan 8.210 nan 0.000 0.475 245 E N 6.798 126.738 120.200 -0.433 0.000 2.055 245 E HA 0.338 4.688 4.350 0.000 0.000 0.274 245 E C -1.141 175.063 176.600 -0.659 0.000 0.949 245 E CA -0.616 55.439 56.400 -0.574 0.000 0.775 245 E CB 1.088 30.410 29.700 -0.630 0.000 1.097 245 E HN 0.359 nan 8.360 nan 0.000 0.404 246 V N 4.593 124.253 119.914 -0.423 0.000 2.583 246 V HA 0.041 4.161 4.120 0.000 0.000 0.287 246 V C 0.654 176.467 176.094 -0.469 0.000 1.051 246 V CA -0.130 61.968 62.300 -0.337 0.000 1.010 246 V CB 1.326 33.078 31.823 -0.118 0.000 0.988 246 V HN 0.778 nan 8.190 nan 0.000 0.478 247 E N 2.169 122.035 120.200 -0.557 0.000 2.330 247 E HA 0.214 4.565 4.350 0.000 0.000 0.210 247 E C 0.223 176.683 176.600 -0.232 0.000 1.256 247 E CA 0.081 55.909 56.400 -0.953 0.000 1.346 247 E CB 0.266 29.613 29.700 -0.588 0.000 1.308 247 E HN 0.742 nan 8.360 nan 0.000 0.441 248 T N -1.237 113.357 114.554 0.066 0.000 2.700 248 T HA 0.357 4.707 4.350 0.000 0.000 0.307 248 T C -1.870 173.099 174.700 0.449 0.000 1.580 248 T CA -0.584 61.695 62.100 0.297 0.000 0.992 248 T CB 1.762 70.762 68.868 0.220 0.000 1.577 248 T HN -0.059 nan 8.240 nan 0.000 0.496 249 V N 1.002 121.192 119.914 0.460 0.000 2.962 249 V HA 1.017 5.137 4.120 0.000 0.000 0.313 249 V C -0.948 175.433 176.094 0.478 0.000 1.099 249 V CA 0.182 62.824 62.300 0.569 0.000 0.971 249 V CB 1.650 33.767 31.823 0.491 0.000 1.028 249 V HN 1.359 nan 8.190 nan 0.000 0.430 250 A N 3.782 126.830 122.820 0.379 0.000 2.608 250 A HA 0.621 4.941 4.320 0.000 0.000 0.292 250 A C 0.001 177.176 177.584 -0.682 0.000 1.066 250 A CA -0.020 51.742 52.037 -0.459 0.000 0.676 250 A CB 1.611 20.136 19.000 -0.791 0.000 1.277 250 A HN 0.817 nan 8.150 nan 0.000 0.413 251 K N 0.265 119.905 120.400 -1.268 0.000 2.148 251 K HA 0.023 4.343 4.320 0.000 0.000 0.204 251 K C 0.550 177.005 176.600 -0.242 0.000 1.050 251 K CA 2.329 58.215 56.287 -0.669 0.000 0.942 251 K CB 0.089 32.249 32.500 -0.567 0.000 0.724 251 K HN 0.690 nan 8.250 nan 0.000 0.446 252 E N -1.884 118.097 120.200 -0.365 0.000 2.412 252 E HA 0.339 4.690 4.350 0.000 0.000 0.279 252 E C -1.670 174.701 176.600 -0.382 0.000 0.984 252 E CA -0.875 55.435 56.400 -0.150 0.000 0.788 252 E CB 0.924 30.573 29.700 -0.086 0.000 1.277 252 E HN 0.063 nan 8.360 nan 0.000 0.455 253 W N 1.032 122.405 121.300 0.122 0.000 3.083 253 W HA 0.552 5.212 4.660 0.000 0.000 0.333 253 W C -0.598 175.998 176.519 0.128 0.000 1.217 253 W CA -0.701 56.733 57.345 0.149 0.000 1.170 253 W CB 1.400 31.045 29.460 0.308 0.000 1.437 253 W HN 0.180 nan 8.180 nan 0.000 0.557 254 R N 1.764 122.485 120.500 0.367 0.000 2.686 254 R HA 0.640 4.980 4.340 0.000 0.000 0.283 254 R C -1.271 175.176 176.300 0.244 0.000 0.978 254 R CA -1.075 55.184 56.100 0.265 0.000 0.897 254 R CB 2.113 32.531 30.300 0.197 0.000 1.192 254 R HN 0.543 nan 8.270 nan 0.000 0.457 255 I N 2.897 123.583 120.570 0.194 0.000 2.404 255 I HA 0.478 4.648 4.170 0.000 0.000 0.293 255 I C 0.108 176.305 176.117 0.133 0.000 0.992 255 I CA -0.583 60.799 61.300 0.136 0.000 1.149 255 I CB 1.494 39.607 38.000 0.188 0.000 1.315 255 I HN 0.236 nan 8.210 nan 0.000 0.446 256 R N 5.569 126.144 120.500 0.125 0.000 2.673 256 R HA 0.773 5.114 4.340 0.000 0.000 0.281 256 R C -1.824 174.505 176.300 0.048 0.000 0.991 256 R CA -1.064 55.097 56.100 0.102 0.000 0.896 256 R CB 2.928 33.309 30.300 0.135 0.000 1.201 256 R HN 0.353 nan 8.270 nan 0.000 0.457 257 L N 1.295 122.527 121.223 0.016 0.000 2.614 257 L HA 0.464 4.805 4.340 0.000 0.000 0.264 257 L C 0.329 177.194 176.870 -0.008 0.000 0.940 257 L CA 0.673 55.508 54.840 -0.009 0.000 0.903 257 L CB 1.832 43.864 42.059 -0.044 0.000 1.306 257 L HN 0.853 nan 8.230 nan 0.000 0.410 258 G N 3.887 112.681 108.800 -0.010 0.000 2.634 258 G HA2 -0.343 3.618 3.960 0.000 0.000 0.309 258 G HA3 -0.343 3.618 3.960 0.000 0.000 0.309 258 G C 0.369 175.262 174.900 -0.011 0.000 1.265 258 G CA 0.643 45.736 45.100 -0.012 0.000 0.998 258 G HN 0.678 nan 8.290 nan 0.000 0.551 259 D N 1.790 122.184 120.400 -0.009 0.000 2.342 259 D HA 0.197 4.837 4.640 0.000 0.000 0.221 259 D C 0.846 177.147 176.300 0.001 0.000 1.101 259 D CA 0.327 54.322 54.000 -0.008 0.000 0.837 259 D CB 0.121 40.916 40.800 -0.008 0.000 0.938 259 D HN 0.349 nan 8.370 nan 0.000 0.508 260 K N 0.421 120.824 120.400 0.006 0.000 2.143 260 K HA 0.477 4.797 4.320 0.000 0.000 0.272 260 K C -0.521 176.096 176.600 0.028 0.000 1.001 260 K CA -0.554 55.743 56.287 0.017 0.000 0.915 260 K CB 3.018 35.529 32.500 0.017 0.000 1.047 260 K HN -0.200 nan 8.250 nan 0.000 0.458 261 V N 2.421 122.359 119.914 0.041 0.000 2.932 261 V HA 0.416 4.536 4.120 0.000 0.000 0.307 261 V C -1.658 174.483 176.094 0.077 0.000 1.147 261 V CA -0.725 61.611 62.300 0.059 0.000 0.951 261 V CB 2.333 34.182 31.823 0.043 0.000 1.031 261 V HN 0.464 nan 8.190 nan 0.000 0.426 262 V N 5.222 125.201 119.914 0.108 0.000 2.577 262 V HA 0.739 4.860 4.120 0.000 0.000 0.303 262 V C 0.604 176.790 176.094 0.154 0.000 1.042 262 V CA -0.013 62.362 62.300 0.125 0.000 0.872 262 V CB 1.731 33.643 31.823 0.148 0.000 0.998 262 V HN 1.100 nan 8.190 nan 0.000 0.423 263 G N 2.938 111.822 108.800 0.141 0.000 2.395 263 G HA2 0.570 4.530 3.960 0.000 0.000 0.283 263 G HA3 0.570 4.530 3.960 0.000 0.000 0.283 263 G C -0.992 174.033 174.900 0.209 0.000 1.178 263 G CA -0.312 44.887 45.100 0.166 0.000 0.837 263 G HN 0.586 nan 8.290 nan 0.000 0.518 264 V N 2.502 122.591 119.914 0.293 0.000 2.569 264 V HA 0.485 4.605 4.120 0.000 0.000 0.301 264 V C -0.018 176.324 176.094 0.413 0.000 1.044 264 V CA -0.851 61.657 62.300 0.346 0.000 0.874 264 V CB 1.710 33.785 31.823 0.421 0.000 1.002 264 V HN 0.884 nan 8.190 nan 0.000 0.424 265 R N 3.505 124.201 120.500 0.326 0.000 2.589 265 R HA 0.492 4.832 4.340 0.000 0.000 0.293 265 R C -0.531 175.882 176.300 0.189 0.000 0.963 265 R CA -0.645 55.605 56.100 0.250 0.000 0.905 265 R CB 1.279 31.659 30.300 0.134 0.000 1.144 265 R HN 0.704 nan 8.270 nan 0.000 0.459 266 N N 3.078 121.821 118.700 0.070 0.000 2.462 266 N HA 0.075 4.815 4.740 0.000 0.000 0.242 266 N C -0.557 174.852 175.510 -0.169 0.000 1.010 266 N CA -0.224 52.631 53.050 -0.325 0.000 0.939 266 N CB 0.921 39.339 38.487 -0.115 0.000 1.127 266 N HN 0.569 nan 8.380 nan 0.000 0.509 267 N N 2.272 120.848 118.700 -0.206 0.000 2.521 267 N HA -0.066 4.674 4.740 0.000 0.000 0.188 267 N C -0.379 175.116 175.510 -0.025 0.000 1.146 267 N CA 0.394 53.405 53.050 -0.066 0.000 0.893 267 N CB -0.104 38.361 38.487 -0.037 0.000 0.975 267 N HN 0.564 nan 8.380 nan 0.000 0.451 268 N N 0.039 118.713 118.700 -0.043 0.000 2.664 268 N HA 0.040 4.781 4.740 0.000 0.000 0.287 268 N C -1.619 173.977 175.510 0.144 0.000 1.869 268 N CA -0.485 52.597 53.050 0.053 0.000 0.832 268 N CB -0.281 38.234 38.487 0.047 0.000 1.293 268 N HN -0.113 nan 8.380 nan 0.000 0.498 269 F N 2.177 122.134 119.950 0.011 0.000 2.445 269 F HA 0.616 5.143 4.527 0.000 0.000 0.359 269 F C -0.042 175.822 175.800 0.106 0.000 1.101 269 F CA -0.816 57.222 58.000 0.064 0.000 1.177 269 F CB 0.754 39.785 39.000 0.052 0.000 1.110 269 F HN 0.269 nan 8.300 nan 0.000 0.522 270 A N 8.589 131.272 122.820 -0.229 0.000 3.266 270 A HA 0.425 4.745 4.320 0.000 0.000 0.310 270 A C -2.785 174.596 177.584 -0.337 0.000 1.066 270 A CA -1.286 50.608 52.037 -0.238 0.000 0.839 270 A CB -0.528 18.468 19.000 -0.008 0.000 1.192 270 A HN 0.520 nan 8.150 nan 0.000 0.496 271 P HA 0.313 nan 4.420 nan 0.000 0.268 271 P C 1.090 178.263 177.300 -0.211 0.000 1.208 271 P CA 1.836 64.695 63.100 -0.401 0.000 0.777 271 P CB 1.166 32.603 31.700 -0.437 0.000 0.875 272 G N 1.245 109.976 108.800 -0.114 0.000 2.399 272 G HA2 -0.177 3.784 3.960 0.000 0.000 0.216 272 G HA3 -0.177 3.784 3.960 0.000 0.000 0.216 272 G C 0.156 174.987 174.900 -0.115 0.000 1.096 272 G CA -0.365 44.674 45.100 -0.102 0.000 0.650 272 G HN 0.647 nan 8.290 nan 0.000 0.512 273 R N 0.852 121.260 120.500 -0.153 0.000 2.532 273 R HA 0.608 4.949 4.340 0.000 0.000 0.272 273 R C 1.356 177.564 176.300 -0.153 0.000 1.032 273 R CA -0.038 55.925 56.100 -0.228 0.000 1.089 273 R CB 0.268 30.290 30.300 -0.464 0.000 1.098 273 R HN 1.599 nan 8.270 nan 0.000 0.526 274 G N -0.522 108.173 108.800 -0.175 0.000 2.162 274 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 274 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 274 G C 0.298 175.185 174.900 -0.021 0.000 0.976 274 G CA 0.336 45.397 45.100 -0.065 0.000 0.655 274 G HN 0.909 nan 8.290 nan 0.000 0.533 275 A N -0.541 122.260 122.820 -0.031 0.000 2.386 275 A HA 0.770 5.091 4.320 0.000 0.000 0.248 275 A C 0.696 178.261 177.584 -0.032 0.000 1.082 275 A CA 0.445 52.472 52.037 -0.015 0.000 0.789 275 A CB 0.996 19.990 19.000 -0.009 0.000 1.025 275 A HN 1.944 nan 8.150 nan 0.000 0.490 276 V N -1.156 118.739 119.914 -0.032 0.000 2.680 276 V HA 0.817 4.938 4.120 0.000 0.000 0.309 276 V C 0.246 176.328 176.094 -0.021 0.000 1.052 276 V CA -0.072 62.206 62.300 -0.037 0.000 0.908 276 V CB 1.549 33.339 31.823 -0.055 0.000 1.001 276 V HN 1.515 nan 8.190 nan 0.000 0.431 277 A N 2.356 125.166 122.820 -0.018 0.000 2.842 277 A HA 0.431 4.752 4.320 0.000 0.000 0.298 277 A C 1.150 178.730 177.584 -0.007 0.000 1.293 277 A CA 0.461 52.493 52.037 -0.009 0.000 0.959 277 A CB -0.179 18.816 19.000 -0.009 0.000 1.119 277 A HN 1.004 nan 8.150 nan 0.000 0.564 278 T N -1.333 113.215 114.554 -0.010 0.000 3.037 278 T HA 0.336 4.687 4.350 0.000 0.000 0.252 278 T C 1.559 176.258 174.700 -0.001 0.000 1.073 278 T CA 1.462 63.557 62.100 -0.009 0.000 1.091 278 T CB -0.078 68.779 68.868 -0.018 0.000 0.935 278 T HN 1.448 nan 8.240 nan 0.000 0.488 279 G N 1.577 110.380 108.800 0.006 0.000 2.176 279 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 279 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 279 G C 0.406 175.319 174.900 0.022 0.000 0.979 279 G CA 0.885 45.995 45.100 0.017 0.000 0.641 279 G HN 0.958 nan 8.290 nan 0.000 0.530 280 T N -4.058 110.502 114.554 0.009 0.000 2.864 280 T HA 0.807 5.157 4.350 0.000 0.000 0.289 280 T C 1.357 176.044 174.700 -0.022 0.000 1.082 280 T CA 0.513 62.620 62.100 0.011 0.000 1.009 280 T CB 1.484 70.355 68.868 0.004 0.000 1.234 280 T HN 1.434 nan 8.240 nan 0.000 0.526 281 A N 0.590 123.391 122.820 -0.031 0.000 2.172 281 A HA 0.319 4.639 4.320 0.000 0.000 0.216 281 A C 1.356 178.838 177.584 -0.171 0.000 1.154 281 A CA 0.911 52.834 52.037 -0.189 0.000 0.701 281 A CB -0.812 18.092 19.000 -0.160 0.000 0.789 281 A HN 0.936 nan 8.150 nan 0.000 0.465 282 S N -1.116 114.535 115.700 -0.081 0.000 2.509 282 S HA 0.529 5.000 4.470 0.000 0.000 0.297 282 S C -2.188 172.381 174.600 -0.051 0.000 1.118 282 S CA -1.627 56.538 58.200 -0.060 0.000 1.074 282 S CB 1.483 64.668 63.200 -0.026 0.000 1.038 282 S HN 0.038 nan 8.310 nan 0.000 0.498 283 P HA 0.113 nan 4.420 nan 0.000 0.233 283 P C 0.012 177.297 177.300 -0.026 0.000 1.167 283 P CA 0.724 63.800 63.100 -0.039 0.000 0.770 283 P CB 0.127 31.803 31.700 -0.040 0.000 0.837 284 D N -1.577 118.811 120.400 -0.020 0.000 2.407 284 D HA 0.100 4.740 4.640 0.000 0.000 0.208 284 D C 0.309 176.604 176.300 -0.008 0.000 1.083 284 D CA 0.389 54.382 54.000 -0.012 0.000 0.844 284 D CB 0.961 41.757 40.800 -0.008 0.000 0.967 284 D HN 0.029 nan 8.370 nan 0.000 0.506 285 V N 1.449 121.357 119.914 -0.009 0.000 2.769 285 V HA 0.487 4.608 4.120 0.000 0.000 0.312 285 V C -0.023 176.068 176.094 -0.005 0.000 1.061 285 V CA -1.020 61.277 62.300 -0.005 0.000 0.931 285 V CB 2.755 34.577 31.823 -0.002 0.000 1.010 285 V HN 0.037 nan 8.190 nan 0.000 0.433 286 R N 2.954 123.453 120.500 -0.002 0.000 2.744 286 R HA 0.701 5.042 4.340 0.000 0.000 0.279 286 R C -0.754 175.548 176.300 0.003 0.000 0.977 286 R CA -0.954 55.146 56.100 -0.001 0.000 0.906 286 R CB 2.213 32.512 30.300 -0.002 0.000 1.197 286 R HN 0.663 nan 8.270 nan 0.000 0.463 287 R N 2.435 122.938 120.500 0.006 0.000 2.265 287 R HA 0.375 4.715 4.340 0.000 0.000 0.314 287 R C -1.242 175.063 176.300 0.008 0.000 1.053 287 R CA -0.435 55.670 56.100 0.009 0.000 0.931 287 R CB 1.274 31.583 30.300 0.014 0.000 1.024 287 R HN 0.488 nan 8.270 nan 0.000 0.457 288 V N 4.534 124.452 119.914 0.007 0.000 2.588 288 V HA 0.193 4.314 4.120 0.000 0.000 0.304 288 V C -0.375 175.723 176.094 0.007 0.000 1.042 288 V CA -0.790 61.514 62.300 0.006 0.000 0.877 288 V CB 1.759 33.585 31.823 0.004 0.000 0.996 288 V HN 0.761 nan 8.190 nan 0.000 0.425 289 Q N 3.570 123.374 119.800 0.006 0.000 2.307 289 Q HA 0.441 4.781 4.340 0.000 0.000 0.259 289 Q C -0.097 175.906 176.000 0.006 0.000 0.998 289 Q CA -0.275 55.532 55.803 0.007 0.000 0.923 289 Q CB 1.163 29.905 28.738 0.007 0.000 1.196 289 Q HN 0.792 nan 8.270 nan 0.000 0.416 290 I N 0.000 120.573 120.570 0.006 0.000 2.984 290 I HA 0.000 4.170 4.170 0.000 0.000 0.288 290 I CA 0.000 61.303 61.300 0.005 0.000 1.566 290 I CB 0.000 38.003 38.000 0.005 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494